Information card for entry 4086920

Structure parameters

• Formula: C65 H82 Br0 Cl2 I N10 Ni2 O7
• Calculated formula: C65 H82 Cl2 I N10 Ni2 O7
• SMILES: [Ni]12(=C3N(C=CN3C)c3cc(cc4c5c(n1c34)c(N1C=2N(C=C1)C)cc(c5)C(C)(C)C)C(C)(C)C)OC(=O)C.[Ni]12(=C3N(C=CN3C)c3cc(cc4c5c(n1c34)c(N1C=2N(C=C1)C)cc(c5)C(C)(C)C)C(C)(C)C)OC(=O)C.[I-].C(Cl)Cl.O(CC)CC.O.O
• Title of publication: Nickel-Catalyzed Coupling of Carbon Dioxide with Cyclohexene Oxide by Well-Characterized Bis(N-Heterocyclic Carbene) Carbazolide Complexes
• Authors of publication: Lee, Ting-Yu; Lin, Yi-Jen; Chang, Yuan-Zhen; Huang, Li-Shin; Ko, Bao-Tsan; Huang, Jui-Hsien
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 12.0427 ± 0.0009 Å
• b: 15.2385 ± 0.0011 Å
• c: 19.0981 ± 0.0013 Å
• α: 83.749 ± 0.002°
• β: 86.121 ± 0.003°
• γ: 82.469 ± 0.002°
• Cell volume: 3448.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No